WebMO Job Summary

269133: C4H8O3 cis ozonide from trans-2-butene C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C4H8O3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -382.941833232 Hartree
ZPE 0.122677 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -382.812082 Hartree
Enthalpy -382.811138 Hartree
Free Energy -382.850141 Hartree
Cv 25.829 cal/mol-K
Entropy 82.089 cal/mol-K
Dipole Moment 1.4328 Debye
Server class (270078)
CPU time 4273.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -382.937669935  
1 -382.939024031  
2 -382.939303181  
3 -382.939420008  
4 -382.940354486  
5 -382.940814760  
6 -382.940319098  
7 -382.941743922  
8 -382.941799806  
9 -382.941816111  
10 -382.941823170  
11 -382.941829944  
12 -382.941832200  
13 -382.941833232  
14 -382.941833232  
15 -382.941833232  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.97924 0.16608956854
b 2.25989 0.07538181631
c 1.92206 0.06411302048

Partial Charges

Atom Symbol Charge
1 C 0.235012  
2 O -0.219864  
3 O -0.181424  
4 C 0.246801  
5 O -0.393434  
6 C -0.349845  
7 H 0.133385  
8 H 0.138076  
9 H 0.127434  
10 H 0.114336  
11 H 0.102537  
12 C -0.367371  
13 H 0.137632  
14 H 0.137202  
15 H 0.139523  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 86.2783 3.4733
2 A 198.6778 0.7856
3 A 225.2884 0.4727
4 A 238.4435 2.4786
5 A 318.5949 3.2642
6 A 385.7644 0.1102
7 A 469.9131 10.2637
8 A 520.5420 6.5942
9 A 690.7888 2.7402
10 A 741.8386 1.1648
11 A 831.2560 0.5107
12 A 867.6085 17.1844
13 A 872.3917 19.9689
14 A 900.9464 9.0893
15 A 921.0009 28.1467
16 A 1060.9424 5.2439
17 A 1109.9864 8.9417
18 A 1125.7084 230.2192
19 A 1139.3224 28.9037
20 A 1143.1448 18.6431
21 A 1160.1734 25.6287
22 A 1306.9195 6.8452
23 A 1359.7800 13.5244
24 A 1381.4472 28.8077
25 A 1399.7027 3.0004
26 A 1412.4089 43.4656
27 A 1428.2398 26.3852
28 A 1483.3638 2.2780
29 A 1484.7490 1.4150
30 A 1487.1210 8.4939
31 A 1489.5346 7.2548
32 A 3002.8280 60.5309
33 A 3037.3602 18.5306
34 A 3041.2917 20.5607
35 A 3048.6415 8.1012
36 A 3106.2385 13.4185
37 A 3118.4260 8.6960
38 A 3123.5898 15.7161
39 A 3128.5087 14.7241
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TRUST EVERYONE, BUT CUT THE CARDS.